1-[(4-fluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 567296
• 分子式: C24H25FN6O3
• 平均质量: 464.4921032
• 单一同位素质量: 464.19721691
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCCn1cncc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCCn1cncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-34-14-22(32)29-19-11-20(24(33)27-7-2-9-30-10-8-26-15-30)23-21(12-19)28-16-31(23)13-17-3-5-18(25)6-4-17/h3-6,8,10-12,15-16H,2,7,9,13-14H2,1H3,(H,27,33)(H,29,32)
• InChIKey: ILGXVQCJQYUVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8569067
• LogD (pH = 7.4): 1.385571
• Log P: 1.4551469
• 摩尔折射率: 126.7916 cm^3
• 极化性: 47.864758 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.04
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9